ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate

C20H31F3N2O2 — CID 90464891

IUPACethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(c1ccc(N(CC(C)C)CC(C)C)c(N)c1)C(F)(F)F
InChIInChI=1S/C20H31F3N2O2/c1-6-27-19(26)10-16(20(21,22)23)15-7-8-18(17(24)9-15)25(11-13(2)3)12-14(4)5/h7-9,13-14,16H,6,10-12,24H2,1-5H3
InChIKeyURQNPSGCKOLMCL-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.99
Rot. Bonds9

About ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate

ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate (PubChem CID 90464891) has the molecular formula C20H31F3N2O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
PubChem CID90464891
Molecular FormulaC20H31F3N2O2
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Nameethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(c1ccc(N(CC(C)C)CC(C)C)c(N)c1)C(F)(F)F
InChIInChI=1S/C20H31F3N2O2/c1-6-27-19(26)10-16(20(21,22)23)15-7-8-18(17(24)9-15)25(11-13(2)3)12-14(4)5/h7-9,13-14,16H,6,10-12,24H2,1-5H3
InChIKeyURQNPSGCKOLMCL-UHFFFAOYSA-N
XLogP4.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
CID 175698572
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 122586714
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 177219164
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate (CID 90464891) is ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate is CCOC(=O)CC(c1ccc(N(CC(C)C)CC(C)C)c(N)c1)C(F)(F)F.
What is the InChIKey of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?
The InChIKey is URQNPSGCKOLMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O2/c1-6-27-19(26)10-16(20(21,22)23)15-7-8-18(17(24)9-15)25(11-13(2)3)12-14(4)5/h7-9,13-14,16H,6,10-12,24H2,1-5H3.
What are the key properties of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate?
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate has a molecular weight of 388.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 90464891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).